Compound Detail
CHEMBL2172417
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COc1cc(-c2cc(=O)c3ccccc3o2)ccc1OCCOCCN(CCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1OC)Cc1ccncc1
Basic Information
| ChEMBL ID | CHEMBL2172417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNCMOEGZUISTPP-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
784.9
MW (Da)
7.64
ALogP
12
HBA
0
HBD
131.9
PSA (Ų)
0.07
QED
3
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 6.2 | 6.18 | 630.0 | 2 |
| ADMET CHEMBL612558 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 630.0 | nM | 6.2 | Antimicrobial activity against wild-type Leishmania donovani AG83 promastigote a... | 22989363 |
| Leishmania donovani | IC50 | = | 690.0 | nM | 6.16 | Antimicrobial activity against SSG-resistant Leishmania donovani 39 promastigote... | 22989363 |
| ADMET | IC50 | = | 2700.0 | nM | 5.57 | Cytotoxicity against mouse Peritoneal macrophages cells after 72 hrs by MTS assa... | 22989363 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22989363 | 10.1021/jm301172v | Leishmania donovani | 3 |
| 22989363 | 10.1021/jm301172v | ADMET | 2 |
| 22989363 | 10.1021/jm301172v | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine